Molecule

ID:80514

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁NO₄S
Molecular Mass
301.31714
Exact Mass
301.04087884
Charge
0
InChI
InChI=1S/C15H11NO4S/c17-15(18)14-10-11-6-4-5-9-13(11)16(14)21(19,20)12-7-2-1-3-8-12/h1-10H,(H,17,18)
InChIKey
QIWDUGKJAHJRAE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c(n1S(=O)(=O)c1ccccc1)cccc2
Isomeric Smiles
n1(c(cc2ccccc12)C(=O)O)S(=O)(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.466219
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.55483913
LogD (pH = 7.4)
-0.80623573
Log P
2.578966
Molar Refractivity
77.2985
Polarizability
31.58467
Polar Surface Area
76.37
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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